material

TlCoCl3
ID:

mp-569753
DOI:

10.17188/1272767

Tags: Thallium trichlorocobaltate - II

Material Details

Final Magnetic Moment
3.023 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.110 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.010 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.94 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Tl3CoCl5 + CoCl2
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-48) <0 0 1> <1 0 0> -0.009 164.1
BN (mp-984) <0 0 1> <0 0 1> 0.001 169.2
Te2W (mp-22693) <0 0 1> <1 0 1> 0.002 176.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.003 296.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.004 169.2
Cu (mp-30) <1 1 1> <0 0 1> 0.005 296.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.005 246.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.005 213.2
AlN (mp-661) <0 0 1> <1 0 0> 0.006 287.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.006 126.9
GaN (mp-804) <0 0 1> <0 0 1> 0.007 169.2
Ni (mp-23) <1 0 0> <1 0 0> 0.008 123.1
Au (mp-81) <1 1 0> <1 0 0> 0.012 123.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.012 296.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.012 328.2
Ag (mp-124) <1 1 0> <1 0 0> 0.012 123.1
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.012 235.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.013 296.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.014 296.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.016 169.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.016 169.2
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.018 248.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.019 338.3
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.023 287.2
Ag (mp-124) <1 0 0> <1 0 0> 0.028 205.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.029 169.2
Mg (mp-153) <0 0 1> <0 0 1> 0.034 169.2
Al (mp-134) <1 0 0> <0 0 1> 0.034 338.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.036 213.2
AlN (mp-661) <1 0 1> <1 0 0> 0.038 123.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.042 169.2
GaSe (mp-1943) <0 0 1> <1 1 0> 0.044 213.2
C (mp-48) <1 0 0> <1 1 0> 0.046 284.2
CdS (mp-672) <0 0 1> <0 0 1> 0.046 296.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.051 328.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.054 126.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.054 126.9
Ni (mp-23) <1 1 0> <1 0 1> 0.056 176.8
WS2 (mp-224) <1 1 0> <1 0 1> 0.057 235.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.061 296.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.064 213.2
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.064 235.7
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.064 71.1
GaN (mp-804) <1 0 1> <0 0 1> 0.066 211.4
C (mp-48) <1 0 1> <0 0 1> 0.067 296.0
Ge (mp-32) <1 1 1> <0 0 1> 0.070 169.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.076 287.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.077 328.2
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.077 235.7
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.081 284.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
30 15 8 0 0 0
15 30 8 0 0 0
8 8 52 0 0 0
0 0 0 -1 0 0
0 0 0 0 -1 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
45.5 -21.7 -3.7 0 0 0
-21.7 45.5 -3.7 0 0 0
-3.7 -3.7 20.5 0 0 0
0 0 0 -1158.2 0 0
0 0 0 0 -1158.2 0
0 0 0 0 0 134.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
-3 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
-17.93
Poisson's Ratio
0.45

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbCuCl3 (mp-569526) 0.0579 0.048 3
RbMnBr3 (mp-29763) 0.0688 0.000 3
CsVI3 (mp-22991) 0.0500 0.000 3
CsMgI3 (mp-29751) 0.0615 0.000 3
CsTiI3 (mp-567698) 0.0348 0.009 3
Cs2LiGaF6 (mp-6654) 0.6258 0.000 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Tl_d Co Cl
Final Energy/Atom
-3.7564 eV
Corrected Energy
-41.2483 eV
Uncorrected energy = -37.5643 eV Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV Corrected energy = -41.2483 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 155189
Submitted by
User remarks:
  • Thallium trichlorocobaltate - II

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)